We have studied the interaction phenomena for the substitutions of Al(OH) − 4 and SO 2− 4 with both paired and bridging Si tetrahedra likely to be occurred in C-S-H gel coexisting with ettringite system. Gaussian 94 program has been used to obtain the total energy of the molecule in the optimized structure employing HF/3-21G * level of theory. It has been investigated that the net charge on the substitution site causes the modification of the original structure during the substitution. The substitutions of Al(OH)